Cinobufaginol

Base Information

• Chemical Name: Cinobufaginol
• CAS No.: 6691-83-4
• Molecular Formula: C26H34O7
• Molecular Weight: 458.544
• Metabolomics Workbench ID: 198814
• Nikkaji Number: J91.748F
• Mol file: 6691-83-4.mol

Synonyms:Cinobufaginol;6691-83-4;5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,16beta,19-trihydroxy-, 16-acetate;[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-14-hydroxy-11-(hydroxymethyl)-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate;AKOS040760332;FS-7221;E88769

Chemical Property of Cinobufaginol

Chemical Property:

• Vapor Pressure: 5.08E-19mmHg at 25°C
• Boiling Point: 639°Cat760mmHg
• Flash Point: 215.2°C
• PSA: 109.50000
• Density: 1.34g/cm³
• LogP: 2.77230
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 458.23045342
• Heavy Atom Count: 33
• Complexity: 941

Purity/Quality:

99% ^*data from raw suppliers

Cinobufaginol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)O)CO)C)C6=COC(=O)C=C6
• Isomeric SMILES: CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO)C)C6=COC(=O)C=C6